ACDBLOCKS-ZINC04234805

MMsINC code: MMs00002077

• Type: Ionized
• Formula: C₇H₁₇N₂+
• SMILES: [NH2+]1CCCC1CN(C)C
• InChI: InChI=1/C7H16N2/c1-9(2)6-7-4-3-5-8-7/h7-8H,3-6H2,1-2H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=20.2337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.227 g/mol
• logS: 0.21664
• SlogP: -0.7262
• Reactive groups: 0

Topological Properties

• Globularity: 0.256617
• Sterimol/B1: 2.37008
• Sterimol/B2: 3.20332
• Sterimol/B3: 3.96248
• Sterimol/B4: 4.72181
• Sterimol/L: 9.65437

Surface and Volume Properties

• Accessible surface: 340.749
• Positive charged surface: 321.924
• Negative charged surface: 18.8249
• Volume: 153.875
• Hydrophobic surface: 305.095
• Hydrophilic surface: 35.654

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1